Nmr
nmr-relax is designed for the study of the dynamics of proteins or other macromolecules though the analysis of NMR relaxation data. It is a community driven project created by NMR spectroscopists for NMR spectroscopists. It supports exponential curve fitting for the calculation of the R1 and R2...
Platforms: *nix
License: Freeware | Size: 4.1 MB | Download (105): nmr-relax Download |
This is a set of scripts that helps with processing of NMR pH titration data. These scripts allow for fitting (using R) and plotting of data of multiple residues. The program needs to be made more user friendly.
Platforms: Windows, Mac, Linux
License: Freeware | Size: 18.26 KB | Download (50): NMR Titration Data Fitting Tool Download |
This m-file plots a NMR coupling diagram from coupling constants and number of splits (only 1/2-spin nuclei). Useful for educational purposes.Example: plotcoupling([8,2],[3,1])Produces a plot with the coupling constants 8 and 2 Hz, splitted three and one times, respectively.The screenshot is made...
Platforms: Matlab
License: Freeware | Size: 10 KB | Download (50): NMR coupling diagram Download |
Returns NMR properties of the isotopesEXAMPLEH = isotopes('1H'), T = isotopes('3H'), or if the atomic mass is not specified, i.e. I = isotopes('H'), the function returns array of structures with data for all isotopes of the specified element. Isotopes('n') returns NMR properties for neutron....
Platforms: Matlab
License: Freeware | Size: 10 KB | Download (44): NMR properties Download |
GMR returns the gyromagnetic ratio and other NMR properties for various nuclei as well as the electron.Besides the function format, the command format will work as well, e.g. "gmr Na23 hzpt 3.0".Format: y=gmr(nucleus,unit,b0) "nucleus" = string or number specifying the nucleus (not case...
Platforms: Matlab
License: Freeware | Size: 10 KB | Download (45): Gmr.m (NMR & MRI Properties) Download |
Covariance NMR toolbox, version 1.1 (C) (2010)David A. Snyder(1) along with Timothy Short(1), Leigh Alzapiedi(1) and Rafael Bruschweiler (2)(1) Department of Chemistry, College of Science and Health, William Paterson University; (2) Department of Chemistry and NHMFL, Florida State UniversityThe...
Platforms: Matlab
License: Freeware | Size: 8.25 MB | Download (43): Covariance NMR Toolbox Download |
Interface to perform advanced searches based on Spotlight. Geared to NMR spectra and chemical files. A query can consist in a single condition or in multiple ones. Source code available.
Platforms: Mac
License: Freeware | Download (99): Speclight Download |
cnsFace is a GUI for the Crystallography and NMR System.
Platforms: Windows, Mac, Linux
License: Freeware | Size: 1.38 MB | Download (45): cnsFace Download |
Janocchio is an application or applet for viewing 3D molecular structures and calculating NMR couplings and NOEs
Platforms: Windows, Mac, Linux
License: Freeware | Size: 10.89 MB | Download (46): Janocchio Download |
jVisualizer is a graphical tool to visualize and analyse first-order coppling patterns found in NMR-spectroscopy; additional you can type in chemical shifts from an experiment to calculate coupling constants
Platforms: Windows, Mac, Linux
License: Freeware | Size: 167.77 KB | Download (57): jVisualizer Download |
MatNMR is a highly flexible toolbox for processing 1D and 2D NMR/EPR spectra in MATLAB and creating high-quality 1D, 2D or 3D plots. Fully GUI and/or script-based.
Platforms: Windows, Mac, Linux
License: Freeware | Size: 8.37 MB | Download (43): matNMR Download |
Wattos is a collection of mostly Java programs for Structural Biology and NMR Spectroscopy. It's programs analyze, annotate, parse, archive, and disseminate experimental NMR data deposited by authors world wide into the PDB and BMRB.
Platforms: Windows, Mac, Linux
License: Freeware | Size: 20.8 MB | Download (46): Wattos Download |
The icoshift tool for Matlab is an open source and highly efficient program specifically designed for solving signal alignment problems in metabonomic NMR data analysis, but it can also properly deal with other spectra-like datasets (e.g. data from other spectroscopic methods or chromatographic...
Platforms: Matlab
License: Freeware | Size: 1.57 MB | Download (43): icoshift Download |
ChemToolBox, the swiss army knife of the lab worker, is a freeware which contains numerous scientific data very useful in a laboratory. Thanks to its own database, ChemToolBox will easily substitute to the time-consuming use of scientific books (such as Handbooks) or online databases....
Platforms: Windows
License: Freeware | Size: 11.14 MB | Download (55): ChemToolBox Download |
froi (FS-FAST ROI) is a suite of Perl scripts and modules to provide easy slice-, volume-, and surface-based ROI analysis of functional MRI (fMRI) data analyzed by FS-FAST and Freesurfer (http://surfer.nmr.mgh.harvard.edu).
Platforms: Mac, BSD, Solaris, Linux
License: Freeware | Size: 59.8 KB | Download (53): froi -- FSFAST ROI Download |
Import coordinates, restraints and shifts into a CCPN project. Prepare your NMR structure to be deposited at PDBe.
Platforms: Windows, Mac, Linux
License: Freeware | Size: 172.54 KB | Download (43): PDBe File Importer For CCPN Download |
XDrawChem is a two-dimensional molecule drawing program. It is similar in functionality to other molecule drawing programs such as ChemDraw (TM, CambridgeSoft). It can read and write MDL Molfiles, and read ChemDraw text and binary files, to allow sharing between XDrawChem and other chemistry...
Platforms: Windows, Mac, *nix, C/C++, BSD Solaris
License: Freeware | Download (67): XDrawChem Download |
Gabedit is a Graphical User Interface to Gamess-US, Gaussian, Molcas, Molpro, MPQC and Q-Chem computational chemistry packages.Gabedit includes graphical facilities for generating keywords and options, molecule specifications and their input sections for even the most advanced calculation...
Platforms: *nix, C/C++, BSD
License: Freeware | Download (59): Gabedit Download |
The Python Macromolecular Library (mmLib) is a software toolkit and library of routines for the analysis and manipulation of macromolecular structural models, implemented in the Python programming language. It is accessed via a layered, object-oriented application programming interface, and...
Platforms: Windows, Mac, *nix, Python, BSD Solaris
License: Freeware | Download (58): The Python Macromolecular Library Download |
ProDy is a Python package designed for protein structural dynamics analysis. ProDy is developed by Ahmet Bakan and licensed under the GPLv3. New features and functions are constantly being added to ProDy. The following are the main features that are present and working fine: Protein structure...
Platforms: Mac
License: Freeware | Size: 481.28 KB | Download (43): ProDy Download |